Information card for entry 4133072

Structure parameters

• Formula: C20 H8 N2 O4
• Calculated formula: C20 H8 N2 O4
• SMILES: O1c2c(c3Oc4c(Oc3c(c2Oc2c1cccc2)C#N)cccc4)C#N
• Title of publication: Crystalline Dioxin-Linked Covalent Organic Frameworks from Irreversible Reactions.
• Authors of publication: Zhang, Bing; Wei, Mufeng; Mao, Haiyan; Pei, Xiaokun; Alshmimri, Sultan A.; Reimer, Jeffrey A.; Yaghi, Omar M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 12715 - 12719
• a: 7.1478 ± 0.0007 Å
• b: 19.364 ± 0.002 Å
• c: 20.976 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2903.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No